MMsINC Database Search


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MMsINC code: MMs01603295

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S

SMILES:

Clc1ncc(S(=O)(=O)N2CC(N(CC2)c2cc(ccc2)C)C)cc1

InChI:

InChI=1/C17H20ClN3O2S/c1-13-4-3-5-15(10-13)21-9-8-20(12-14(21)2)24(22,23)16-6-7-17(18)19-11-16/h3-7,10-11,14H,8-9,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.563 kcal/mol

Physical Properties
Molecular Weight: 365.885 g/mol	logS: -3.75757	SlogP: 2.94282	Reactive groups: 0

Topological Properties
Globularity: 0.153283	Sterimol/B1: 3.7345	Sterimol/B2: 4.34438	Sterimol/B3: 4.6955
Sterimol/B4: 6.21379	Sterimol/L: 15.052

Surface and Volume Properties
Accessible surface: 577.721	Positive charged surface: 317.335	Negative charged surface: 260.386	Volume: 328.5
Hydrophobic surface: 473.238	Hydrophilic surface: 104.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.